element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 16:55:09 -408.422752 24.6307 BFGS: 1 16:55:10 -506.758819 17.0417 BFGS: 2 16:55:10 -551.399295 11.3966 BFGS: 3 16:55:10 -570.719103 7.6808 BFGS: 4 16:55:10 -573.938363 14.7694 BFGS: 5 16:55:10 -586.732216 9.1090 BFGS: 6 16:55:10 -594.985204 5.6494 BFGS: 7 16:55:10 -600.874524 4.4383 BFGS: 8 16:55:10 -605.724437 3.7000 BFGS: 9 16:55:10 -609.759550 3.1957 BFGS: 10 16:55:10 -612.962680 2.3965 BFGS: 11 16:55:11 -615.398446 1.4646 BFGS: 12 16:55:11 -616.966094 1.0813 BFGS: 13 16:55:11 -618.119911 0.8601 BFGS: 14 16:55:11 -618.791062 0.8484 BFGS: 15 16:55:11 -619.213743 0.8529 BFGS: 16 16:55:11 -619.479948 0.8558 BFGS: 17 16:55:12 -619.709389 0.7189 BFGS: 18 16:55:12 -619.987407 0.5549 BFGS: 19 16:55:12 -620.193389 0.5822 BFGS: 20 16:55:12 -620.395897 0.5651 BFGS: 21 16:55:12 -620.592813 0.6040 BFGS: 22 16:55:13 -620.736669 0.5124 BFGS: 23 16:55:13 -620.841467 0.3678 BFGS: 24 16:55:13 -620.902256 0.6724 BFGS: 25 16:55:14 -620.952487 0.7791 BFGS: 26 16:55:14 -621.009697 0.2981 BFGS: 27 16:55:14 -621.063600 1.1990 BFGS: 28 16:55:14 -621.094597 0.4166 BFGS: 29 16:55:14 -621.127649 0.3619 BFGS: 30 16:55:15 -621.172137 0.6337 BFGS: 31 16:55:15 -621.211671 0.6975 BFGS: 32 16:55:15 -621.248975 0.7002 BFGS: 33 16:55:15 -621.284414 0.6904 BFGS: 34 16:55:15 -621.318490 0.6726 BFGS: 35 16:55:15 -621.351493 0.6484 BFGS: 36 16:55:15 -621.383556 0.6186 BFGS: 37 16:55:15 -621.414740 0.5843 BFGS: 38 16:55:16 -621.445078 0.5463 BFGS: 39 16:55:16 -621.474602 0.5056 BFGS: 40 16:55:16 -621.503356 0.4628 BFGS: 41 16:55:16 -621.531402 0.4187 BFGS: 42 16:55:16 -621.558819 0.3739 BFGS: 43 16:55:16 -621.585694 0.3297 BFGS: 44 16:55:17 -621.612125 0.3320 BFGS: 45 16:55:17 -621.638207 0.3342 BFGS: 46 16:55:17 -621.664031 0.3365 BFGS: 47 16:55:17 -621.689677 0.3386 BFGS: 48 16:55:17 -621.715217 0.3406 BFGS: 49 16:55:17 -621.740707 0.3426 BFGS: 50 16:55:18 -621.766194 0.3444 BFGS: 51 16:55:18 -621.791711 0.3462 BFGS: 52 16:55:18 -621.817282 0.3478 BFGS: 53 16:55:18 -621.842921 0.3493 BFGS: 54 16:55:18 -621.868635 0.3507 BFGS: 55 16:55:18 -621.894425 0.3520 BFGS: 56 16:55:18 -621.920287 0.3531 BFGS: 57 16:55:19 -621.945591 0.3765 BFGS: 58 16:55:19 -621.969047 0.4637 BFGS: 59 16:55:19 -621.997188 0.4734 BFGS: 60 16:55:19 -622.026345 0.5073 BFGS: 61 16:55:19 -622.057311 0.5206 BFGS: 62 16:55:20 -622.089420 0.5281 BFGS: 63 16:55:20 -622.122328 0.5303 BFGS: 64 16:55:20 -622.155707 0.5292 BFGS: 65 16:55:20 -622.188511 0.5260 BFGS: 66 16:55:21 -622.219336 0.6022 BFGS: 67 16:55:21 -622.249684 0.6594 BFGS: 68 16:55:21 -622.279994 0.6901 BFGS: 69 16:55:21 -622.310392 0.7062 BFGS: 70 16:55:22 -622.340897 0.7138 BFGS: 71 16:55:22 -622.371488 0.7162 BFGS: 72 16:55:22 -622.402132 0.7152 BFGS: 73 16:55:22 -622.432795 0.7120 BFGS: 74 16:55:22 -622.463445 0.7071 BFGS: 75 16:55:23 -622.494054 0.7011 BFGS: 76 16:55:23 -622.524601 0.6943 BFGS: 77 16:55:23 -622.555068 0.6868 BFGS: 78 16:55:24 -622.585444 0.6788 BFGS: 79 16:55:24 -622.615717 0.6706 BFGS: 80 16:55:24 -622.645883 0.6621 BFGS: 81 16:55:25 -622.675936 0.6534 BFGS: 82 16:55:25 -622.705874 0.6446 BFGS: 83 16:55:25 -622.735694 0.6358 BFGS: 84 16:55:25 -622.765397 0.6270 BFGS: 85 16:55:25 -622.794983 0.6182 BFGS: 86 16:55:26 -622.824450 0.6095 BFGS: 87 16:55:26 -622.853801 0.6009 BFGS: 88 16:55:26 -622.883035 0.5923 BFGS: 89 16:55:26 -622.912154 0.5839 BFGS: 90 16:55:26 -622.941157 0.5755 BFGS: 91 16:55:26 -622.970046 0.5673 BFGS: 92 16:55:26 -622.998821 0.5592 BFGS: 93 16:55:27 -623.027481 0.5512 BFGS: 94 16:55:27 -623.056028 0.5433 BFGS: 95 16:55:27 -623.084461 0.5356 BFGS: 96 16:55:27 -623.112779 0.5280 BFGS: 97 16:55:27 -623.140983 0.5205 BFGS: 98 16:55:27 -623.169072 0.5131 BFGS: 99 16:55:28 -623.197045 0.5059 BFGS: 100 16:55:28 -623.224901 0.4988 BFGS: 101 16:55:28 -623.252639 0.4918 BFGS: 102 16:55:28 -623.280258 0.4849 BFGS: 103 16:55:29 -623.307756 0.4782 BFGS: 104 16:55:29 -623.335133 0.4715 BFGS: 105 16:55:29 -623.362387 0.4649 BFGS: 106 16:55:29 -623.389516 0.4585 BFGS: 107 16:55:29 -623.416518 0.4522 BFGS: 108 16:55:30 -623.443392 0.4459 BFGS: 109 16:55:30 -623.470135 0.4398 BFGS: 110 16:55:30 -623.496747 0.4337 BFGS: 111 16:55:30 -623.523224 0.4277 BFGS: 112 16:55:31 -623.549564 0.4218 BFGS: 113 16:55:31 -623.575767 0.4160 BFGS: 114 16:55:31 -623.601828 0.4103 BFGS: 115 16:55:31 -623.627747 0.4047 BFGS: 116 16:55:31 -623.653521 0.3991 BFGS: 117 16:55:31 -623.679148 0.3936 BFGS: 118 16:55:31 -623.704624 0.3882 BFGS: 119 16:55:31 -623.729949 0.3828 BFGS: 120 16:55:32 -623.755120 0.3775 BFGS: 121 16:55:32 -623.780134 0.3723 BFGS: 122 16:55:32 -623.804989 0.3690 BFGS: 123 16:55:32 -623.829670 0.3774 BFGS: 124 16:55:32 -623.854087 0.3847 BFGS: 125 16:55:33 -623.878293 0.3916 BFGS: 126 16:55:33 -623.902308 0.3983 BFGS: 127 16:55:33 -623.926151 0.4047 BFGS: 128 16:55:34 -623.949838 0.4109 BFGS: 129 16:55:34 -623.973380 0.4168 BFGS: 130 16:55:34 -623.996787 0.4225 BFGS: 131 16:55:34 -624.020068 0.4281 BFGS: 132 16:55:34 -624.043229 0.4334 BFGS: 133 16:55:35 -624.066273 0.4385 BFGS: 134 16:55:35 -624.089207 0.4435 BFGS: 135 16:55:35 -624.112031 0.4482 BFGS: 136 16:55:35 -624.134750 0.4528 BFGS: 137 16:55:36 -624.157365 0.4573 BFGS: 138 16:55:36 -624.179877 0.4616 BFGS: 139 16:55:36 -624.202287 0.4657 BFGS: 140 16:55:37 -624.224597 0.4696 BFGS: 141 16:55:37 -624.246807 0.4734 BFGS: 142 16:55:38 -624.268917 0.4771 BFGS: 143 16:55:38 -624.290928 0.4806 BFGS: 144 16:55:38 -624.312840 0.4840 BFGS: 145 16:55:39 -624.334652 0.4873 BFGS: 146 16:55:39 -624.356366 0.4904 BFGS: 147 16:55:39 -624.377981 0.4934 BFGS: 148 16:55:40 -624.399497 0.4962 BFGS: 149 16:55:40 -624.420913 0.4990 BFGS: 150 16:55:40 -624.442231 0.5016 BFGS: 151 16:55:41 -624.463448 0.5041 BFGS: 152 16:55:41 -624.484567 0.5065 BFGS: 153 16:55:41 -624.505586 0.5088 BFGS: 154 16:55:42 -624.526504 0.5109 BFGS: 155 16:55:42 -624.547323 0.5130 BFGS: 156 16:55:42 -624.568042 0.5149 BFGS: 157 16:55:42 -624.588661 0.5168 BFGS: 158 16:55:42 -624.609179 0.5185 BFGS: 159 16:55:42 -624.629597 0.5202 BFGS: 160 16:55:43 -624.649914 0.5217 BFGS: 161 16:55:43 -624.670130 0.5232 BFGS: 162 16:55:43 -624.690246 0.5245 BFGS: 163 16:55:43 -624.710260 0.5258 BFGS: 164 16:55:43 -624.730174 0.5269 BFGS: 165 16:55:43 -624.749986 0.5280 BFGS: 166 16:55:43 -624.769696 0.5290 BFGS: 167 16:55:43 -624.789306 0.5299 BFGS: 168 16:55:43 -624.808814 0.5307 BFGS: 169 16:55:43 -624.828220 0.5314 BFGS: 170 16:55:43 -624.847524 0.5321 BFGS: 171 16:55:44 -624.866727 0.5326 BFGS: 172 16:55:44 -624.885828 0.5331 BFGS: 173 16:55:44 -624.904826 0.5335 BFGS: 174 16:55:44 -624.923723 0.5338 BFGS: 175 16:55:44 -624.942517 0.5340 BFGS: 176 16:55:44 -624.961208 0.5342 BFGS: 177 16:55:44 -624.979797 0.5343 BFGS: 178 16:55:45 -624.998284 0.5342 BFGS: 179 16:55:45 -625.016667 0.5342 BFGS: 180 16:55:45 -625.034948 0.5340 BFGS: 181 16:55:45 -625.053125 0.5338 BFGS: 182 16:55:45 -625.071198 0.5335 BFGS: 183 16:55:45 -625.089169 0.5331 BFGS: 184 16:55:46 -625.107035 0.5326 BFGS: 185 16:55:46 -625.124797 0.5321 BFGS: 186 16:55:46 -625.142456 0.5315 BFGS: 187 16:55:46 -625.160009 0.5308 BFGS: 188 16:55:46 -625.177458 0.5301 BFGS: 189 16:55:46 -625.194802 0.5292 BFGS: 190 16:55:46 -625.212040 0.5283 BFGS: 191 16:55:47 -625.229173 0.5274 BFGS: 192 16:55:47 -625.246200 0.5263 BFGS: 193 16:55:47 -625.263121 0.5252 BFGS: 194 16:55:47 -625.279935 0.5241 BFGS: 195 16:55:47 -625.296642 0.5228 BFGS: 196 16:55:47 -625.313241 0.5215 BFGS: 197 16:55:47 -625.329732 0.5201 BFGS: 198 16:55:47 -625.346116 0.5186 BFGS: 199 16:55:47 -625.362390 0.5171 BFGS: 200 16:55:47 -625.378555 0.5155 BFGS: 201 16:55:48 -625.394610 0.5138 BFGS: 202 16:55:48 -625.410555 0.5121 BFGS: 203 16:55:48 -625.426389 0.5103 BFGS: 204 16:55:48 -625.442112 0.5084 BFGS: 205 16:55:48 -625.457722 0.5065 BFGS: 206 16:55:48 -625.473220 0.5045 BFGS: 207 16:55:48 -625.488605 0.5024 BFGS: 208 16:55:48 -625.503875 0.5002 BFGS: 209 16:55:48 -625.519031 0.4980 BFGS: 210 16:55:48 -625.534071 0.4957 BFGS: 211 16:55:48 -625.548996 0.4933 BFGS: 212 16:55:48 -625.563803 0.4909 BFGS: 213 16:55:48 -625.578493 0.4884 BFGS: 214 16:55:48 -625.593064 0.4858 BFGS: 215 16:55:49 -625.607515 0.4831 BFGS: 216 16:55:49 -625.621847 0.4804 BFGS: 217 16:55:49 -625.636057 0.4776 BFGS: 218 16:55:49 -625.650145 0.4748 BFGS: 219 16:55:49 -625.664111 0.4718 BFGS: 220 16:55:49 -625.677952 0.4688 BFGS: 221 16:55:49 -625.691668 0.4657 BFGS: 222 16:55:49 -625.705258 0.4626 BFGS: 223 16:55:49 -625.718721 0.4594 BFGS: 224 16:55:49 -625.732056 0.4561 BFGS: 225 16:55:49 -625.745262 0.4527 BFGS: 226 16:55:49 -625.758337 0.4493 BFGS: 227 16:55:50 -625.771281 0.4457 BFGS: 228 16:55:50 -625.784091 0.4422 BFGS: 229 16:55:50 -625.796768 0.4385 BFGS: 230 16:55:50 -625.809310 0.4347 BFGS: 231 16:55:50 -625.821715 0.4309 BFGS: 232 16:55:50 -625.833982 0.4270 BFGS: 233 16:55:50 -625.846110 0.4231 BFGS: 234 16:55:51 -625.858098 0.4190 BFGS: 235 16:55:51 -625.869944 0.4149 BFGS: 236 16:55:51 -625.881646 0.4107 BFGS: 237 16:55:51 -625.893204 0.4064 BFGS: 238 16:55:51 -625.904615 0.4021 BFGS: 239 16:55:51 -625.915879 0.3976 BFGS: 240 16:55:51 -625.926994 0.3931 BFGS: 241 16:55:52 -625.937958 0.3885 BFGS: 242 16:55:52 -625.948769 0.3839 BFGS: 243 16:55:52 -625.959427 0.3791 BFGS: 244 16:55:52 -625.969929 0.3743 BFGS: 245 16:55:52 -625.980273 0.3693 BFGS: 246 16:55:52 -625.990459 0.3643 BFGS: 247 16:55:52 -626.000484 0.3592 BFGS: 248 16:55:53 -626.010346 0.3541 BFGS: 249 16:55:53 -626.020045 0.3488 BFGS: 250 16:55:53 -626.029577 0.3434 BFGS: 251 16:55:53 -626.038941 0.3380 BFGS: 252 16:55:53 -626.048136 0.3325 BFGS: 253 16:55:53 -626.057159 0.3268 BFGS: 254 16:55:53 -626.066008 0.3211 BFGS: 255 16:55:53 -626.074681 0.3153 BFGS: 256 16:55:53 -626.083177 0.3094 BFGS: 257 16:55:54 -626.091493 0.3034 BFGS: 258 16:55:54 -626.099628 0.2973 BFGS: 259 16:55:54 -626.107578 0.2911 BFGS: 260 16:55:54 -626.115343 0.2848 BFGS: 261 16:55:54 -626.122919 0.2785 BFGS: 262 16:55:54 -626.130304 0.2720 BFGS: 263 16:55:54 -626.137497 0.2653 BFGS: 264 16:55:54 -626.144495 0.2586 BFGS: 265 16:55:54 -626.151295 0.2518 BFGS: 266 16:55:54 -626.157895 0.2449 BFGS: 267 16:55:54 -626.164293 0.2378 BFGS: 268 16:55:54 -626.170486 0.2306 BFGS: 269 16:55:55 -626.176471 0.2233 BFGS: 270 16:55:55 -626.182246 0.2159 BFGS: 271 16:55:55 -626.187808 0.2083 BFGS: 272 16:55:55 -626.193154 0.2006 BFGS: 273 16:55:55 -626.198282 0.1927 BFGS: 274 16:55:55 -626.203188 0.1847 BFGS: 275 16:55:55 -626.207888 0.1766 BFGS: 276 16:55:56 -626.212383 0.1681 BFGS: 277 16:55:56 -626.216667 0.1593 BFGS: 278 16:55:56 -626.220737 0.1501 BFGS: 279 16:55:56 -626.224586 0.1405 BFGS: 280 16:55:56 -626.228210 0.1304 BFGS: 281 16:55:56 -626.231603 0.1200 BFGS: 282 16:55:56 -626.234759 0.1090 BFGS: 283 16:55:56 -626.237671 0.0976 BFGS: 284 16:55:57 -626.240334 0.0855 BFGS: 285 16:55:57 -626.242743 0.0728 BFGS: 286 16:55:57 -626.244894 0.0592 BFGS: 287 16:55:57 -626.246786 0.0446 BFGS: 288 16:55:57 -626.248431 0.0301 BFGS: 289 16:55:57 -626.249872 0.0306 BFGS: 290 16:55:57 -626.251196 0.0309 BFGS: 291 16:55:58 -626.252313 0.0550 BFGS: 292 16:55:58 -626.254668 0.0500 BFGS: 293 16:55:58 -626.256293 0.0459 BFGS: 294 16:55:58 -626.257533 0.0361 BFGS: 295 16:55:58 -626.258506 0.0284 BFGS: 296 16:55:59 -626.259230 0.0207 BFGS: 297 16:55:59 -626.259718 0.0194 BFGS: 298 16:55:59 -626.259989 0.0174 BFGS: 299 16:55:59 -626.260105 0.0162 BFGS: 300 16:55:59 -626.260420 0.0176 BFGS: 301 16:56:00 -626.260572 0.0244 BFGS: 302 16:56:00 -626.260680 0.0270 BFGS: 303 16:56:00 -626.260760 0.0266 BFGS: 304 16:56:00 -626.260857 0.0241 BFGS: 305 16:56:00 -626.260935 0.0199 BFGS: 306 16:56:01 -626.260932 0.0382 BFGS: 307 16:56:01 -626.260997 0.0148 BFGS: 308 16:56:01 -626.261016 0.0126 BFGS: 309 16:56:01 -626.261037 0.0077 BFGS: 310 16:56:02 -626.261049 0.0059 BFGS: 311 16:56:02 -626.261054 0.0023 BFGS: 312 16:56:02 -626.261058 0.0022 BFGS: 313 16:56:02 -626.261061 0.0021 BFGS: 314 16:56:02 -626.261063 0.0020 BFGS: 315 16:56:03 -626.261065 0.0020 BFGS: 316 16:56:03 -626.261067 0.0020 BFGS: 317 16:56:03 -626.261068 0.0020 BFGS: 318 16:56:03 -626.261070 0.0020 BFGS: 319 16:56:04 -626.261070 0.0020 BFGS: 320 16:56:04 -626.261071 0.0019 BFGS: 321 16:56:04 -626.261072 0.0020 BFGS: 322 16:56:04 -626.261073 0.0020 BFGS: 323 16:56:05 -626.261076 0.0023 BFGS: 324 16:56:05 -626.261078 0.0021 BFGS: 325 16:56:05 -626.261080 0.0020 BFGS: 326 16:56:05 -626.261082 0.0021 BFGS: 327 16:56:05 -626.261084 0.0022 BFGS: 328 16:56:05 -626.261086 0.0027 BFGS: 329 16:56:06 -626.261089 0.0028 BFGS: 330 16:56:06 -626.261094 0.0022 BFGS: 331 16:56:06 -626.261099 0.0025 BFGS: 332 16:56:06 -626.261106 0.0035 BFGS: 333 16:56:06 -626.261113 0.0049 BFGS: 334 16:56:06 -626.261122 0.0064 BFGS: 335 16:56:07 -626.261132 0.0073 BFGS: 336 16:56:07 -626.261143 0.0071 BFGS: 337 16:56:07 -626.261154 0.0058 BFGS: 338 16:56:07 -626.261163 0.0047 BFGS: 339 16:56:07 -626.261173 0.0047 BFGS: 340 16:56:07 -626.261185 0.0046 BFGS: 341 16:56:07 -626.261201 0.0036 BFGS: 342 16:56:08 -626.261212 0.0034 BFGS: 343 16:56:08 -626.261224 0.0038 BFGS: 344 16:56:08 -626.261232 0.0037 BFGS: 345 16:56:08 -626.261237 0.0031 BFGS: 346 16:56:08 -626.261239 0.0023 BFGS: 347 16:56:08 -626.261240 0.0017 BFGS: 348 16:56:08 -626.261241 0.0016 BFGS: 349 16:56:08 -626.261243 0.0044 BFGS: 350 16:56:09 -626.261244 0.0029 BFGS: 351 16:56:09 -626.261246 0.0009 BFGS: 352 16:56:09 -626.261246 0.0006 BFGS: 353 16:56:09 -626.261247 0.0003 BFGS: 354 16:56:09 -626.261247 0.0002 BFGS: 355 16:56:09 -626.261247 0.0002 BFGS: 356 16:56:09 -626.261247 0.0002 BFGS: 357 16:56:09 -626.261247 0.0001 BFGS: 358 16:56:10 -626.261247 0.0001 BFGS: 359 16:56:10 -626.261247 0.0000 BFGS: 360 16:56:10 -626.261247 0.0000 BFGS: 361 16:56:10 -626.261247 0.0000 BFGS: 362 16:56:10 -626.261247 0.0000 BFGS: 363 16:56:10 -626.261247 0.0000 BFGS: 364 16:56:10 -626.261247 0.0000 BFGS: 365 16:56:11 -626.261247 0.0000 BFGS: 366 16:56:11 -626.261247 0.0000 BFGS: 367 16:56:11 -626.261247 0.0000 BFGS: 368 16:56:11 -626.261247 0.0000 BFGS: 369 16:56:11 -626.261247 0.0000 BFGS: 370 16:56:11 -626.261247 0.0000 BFGS: 371 16:56:11 -626.261247 0.0000 BFGS: 372 16:56:12 -626.261247 0.0000 Minimization converged after 372 steps. Maximum force component: 6.656926831138002e-09 eV/Angstrom Maximum stress component: 2.0964008916882666e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.55636923e-34 5.86307076e-01 8.75408691e-02] [1.18445933e-34 4.13692924e-01 8.75408691e-02] [0.00000000e+00 5.86307076e-01 9.12459131e-01] [0.00000000e+00 4.13692924e-01 9.12459131e-01] [5.00000000e-01 8.63070759e-02 5.87540869e-01] [5.00000000e-01 9.13692924e-01 5.87540869e-01] [5.00000000e-01 8.63070759e-02 4.12459131e-01] [5.00000000e-01 9.13692924e-01 4.12459131e-01] [7.73031149e-01 9.21144409e-01 1.94349764e-16] [2.26968851e-01 7.88555908e-02 1.94349764e-16] [2.26968851e-01 9.21144409e-01 1.94349764e-16] [7.73031149e-01 7.88555908e-02 1.94349764e-16] [2.73031149e-01 4.21144409e-01 5.00000000e-01] [7.26968851e-01 5.78855591e-01 5.00000000e-01] [7.26968851e-01 4.21144409e-01 5.00000000e-01] [2.73031149e-01 5.78855591e-01 5.00000000e-01] [9.47718871e-01 0.00000000e+00 4.14502270e-01] [5.22811290e-02 0.00000000e+00 4.14502270e-01] [5.22811290e-02 0.00000000e+00 5.85497730e-01] [9.47718871e-01 0.00000000e+00 5.85497730e-01] [4.47718871e-01 5.00000000e-01 9.14502270e-01] [5.52281129e-01 5.00000000e-01 9.14502270e-01] [5.52281129e-01 5.00000000e-01 8.54977299e-02] [4.47718871e-01 5.00000000e-01 8.54977299e-02] [3.30563587e-01 4.20709180e-01 7.53501394e-01] [6.69436413e-01 5.79290820e-01 7.53501394e-01] [6.69436413e-01 4.20709180e-01 2.46498606e-01] [3.30563587e-01 5.79290820e-01 2.46498606e-01] [8.30563587e-01 9.20709180e-01 2.53501394e-01] [1.69436413e-01 7.92908201e-02 2.53501394e-01] [1.69436413e-01 9.20709180e-01 7.46498606e-01] [8.30563587e-01 7.92908201e-02 7.46498606e-01] [6.69436413e-01 5.79290820e-01 2.46498606e-01] [3.30563587e-01 4.20709180e-01 2.46498606e-01] [3.30563587e-01 5.79290820e-01 7.53501394e-01] [6.69436413e-01 4.20709180e-01 7.53501394e-01] [1.69436413e-01 7.92908201e-02 7.46498606e-01] [8.30563587e-01 9.20709180e-01 7.46498606e-01] [8.30563587e-01 7.92908201e-02 2.53501394e-01] [1.69436413e-01 9.20709180e-01 2.53501394e-01] [4.06009959e-01 3.75630471e-01 8.36263199e-01] [5.93990041e-01 6.24369529e-01 8.36263199e-01] [5.93990041e-01 3.75630471e-01 1.63736801e-01] [4.06009959e-01 6.24369529e-01 1.63736801e-01] [9.06009959e-01 8.75630471e-01 3.36263199e-01] [9.39900412e-02 1.24369529e-01 3.36263199e-01] [9.39900412e-02 8.75630471e-01 6.63736801e-01] [9.06009959e-01 1.24369529e-01 6.63736801e-01] [5.93990041e-01 6.24369529e-01 1.63736801e-01] [4.06009959e-01 3.75630471e-01 1.63736801e-01] [4.06009959e-01 6.24369529e-01 8.36263199e-01] [5.93990041e-01 3.75630471e-01 8.36263199e-01] [9.39900412e-02 1.24369529e-01 6.63736801e-01] [9.06009959e-01 8.75630471e-01 6.63736801e-01] [9.06009959e-01 1.24369529e-01 3.36263199e-01] [9.39900412e-02 8.75630471e-01 3.36263199e-01] [3.02956790e-01 3.41444644e-01 6.27309363e-01] [6.97043210e-01 6.58555356e-01 6.27309363e-01] [6.97043210e-01 3.41444644e-01 3.72690637e-01] [3.02956790e-01 6.58555356e-01 3.72690637e-01] [8.02956790e-01 8.41444644e-01 1.27309363e-01] [1.97043210e-01 1.58555356e-01 1.27309363e-01] [1.97043210e-01 8.41444644e-01 8.72690637e-01] [8.02956790e-01 1.58555356e-01 8.72690637e-01] [6.97043210e-01 6.58555356e-01 3.72690637e-01] [3.02956790e-01 3.41444644e-01 3.72690637e-01] [3.02956790e-01 6.58555356e-01 6.27309363e-01] [6.97043210e-01 3.41444644e-01 6.27309363e-01] [1.97043210e-01 1.58555356e-01 8.72690637e-01] [8.02956790e-01 8.41444644e-01 8.72690637e-01] [8.02956790e-01 1.58555356e-01 1.27309363e-01] [1.97043210e-01 8.41444644e-01 1.27309363e-01] [4.53250123e-01 2.51453421e-01 7.82700901e-01] [5.46749877e-01 7.48546579e-01 7.82700901e-01] [5.46749877e-01 2.51453421e-01 2.17299099e-01] [4.53250123e-01 7.48546579e-01 2.17299099e-01] [9.53250123e-01 7.51453421e-01 2.82700901e-01] [4.67498768e-02 2.48546579e-01 2.82700901e-01] [4.67498768e-02 7.51453421e-01 7.17299099e-01] [9.53250123e-01 2.48546579e-01 7.17299099e-01] [5.46749877e-01 7.48546579e-01 2.17299099e-01] [4.53250123e-01 2.51453421e-01 2.17299099e-01] [4.53250123e-01 7.48546579e-01 7.82700901e-01] [5.46749877e-01 2.51453421e-01 7.82700901e-01] [4.67498768e-02 2.48546579e-01 7.17299099e-01] [9.53250123e-01 7.51453421e-01 7.17299099e-01] [9.53250123e-01 2.48546579e-01 2.82700901e-01] [4.67498768e-02 7.51453421e-01 2.82700901e-01] [3.51954324e-01 2.14421039e-01 5.78622302e-01] [6.48045676e-01 7.85578961e-01 5.78622302e-01] [6.48045676e-01 2.14421039e-01 4.21377698e-01] [3.51954324e-01 7.85578961e-01 4.21377698e-01] [8.51954324e-01 7.14421039e-01 7.86223020e-02] [1.48045676e-01 2.85578961e-01 7.86223020e-02] [1.48045676e-01 7.14421039e-01 9.21377698e-01] [8.51954324e-01 2.85578961e-01 9.21377698e-01] [6.48045676e-01 7.85578961e-01 4.21377698e-01] [3.51954324e-01 2.14421039e-01 4.21377698e-01] [3.51954324e-01 7.85578961e-01 5.78622302e-01] [6.48045676e-01 2.14421039e-01 5.78622302e-01] [1.48045676e-01 2.85578961e-01 9.21377698e-01] [8.51954324e-01 7.14421039e-01 9.21377698e-01] [8.51954324e-01 2.85578961e-01 7.86223020e-02] [1.48045676e-01 7.14421039e-01 7.86223020e-02] [4.26601140e-01 1.65276384e-01 6.57806350e-01] [5.73398860e-01 8.34723616e-01 6.57806350e-01] [5.73398860e-01 1.65276384e-01 3.42193650e-01] [4.26601140e-01 8.34723616e-01 3.42193650e-01] [9.26601140e-01 6.65276384e-01 1.57806350e-01] [7.33988600e-02 3.34723616e-01 1.57806350e-01] [7.33988600e-02 6.65276384e-01 8.42193650e-01] [9.26601140e-01 3.34723616e-01 8.42193650e-01] [5.73398860e-01 8.34723616e-01 3.42193650e-01] [4.26601140e-01 1.65276384e-01 3.42193650e-01] [4.26601140e-01 8.34723616e-01 6.57806350e-01] [5.73398860e-01 1.65276384e-01 6.57806350e-01] [7.33988600e-02 3.34723616e-01 8.42193650e-01] [9.26601140e-01 6.65276384e-01 8.42193650e-01] [9.26601140e-01 3.34723616e-01 1.57806350e-01] [7.33988600e-02 6.65276384e-01 1.57806350e-01]] cellpar = Cell([[17.030187569799462, 0.0, 0.0], [0.0, 10.076701630171941, 3.7820639692510777e-34], [0.0, 2.487952220439821e-31, 10.180740903806335]]) forces = [[ 0.00000000e+00 3.93574928e-09 -1.41811997e-09] [ 0.00000000e+00 -3.93574928e-09 -1.41811997e-09] [ 0.00000000e+00 3.93574928e-09 1.41811997e-09] [ 0.00000000e+00 -3.93574928e-09 1.41811997e-09] [ 0.00000000e+00 3.93574928e-09 -1.41811997e-09] [ 0.00000000e+00 -3.93574928e-09 -1.41811997e-09] [ 0.00000000e+00 3.93574928e-09 1.41811997e-09] [ 0.00000000e+00 -3.93574928e-09 1.41811997e-09] [ 1.09820609e-09 3.84245244e-09 1.44217835e-43] [-1.09820609e-09 -3.84245244e-09 -1.44217835e-43] [-1.09820609e-09 3.84245244e-09 2.00779712e-30] [ 1.09820609e-09 -3.84245244e-09 -1.44217835e-43] [ 1.09820609e-09 3.84245244e-09 1.44217835e-43] [-1.09820609e-09 -3.84245244e-09 -1.44217835e-43] [-1.09820609e-09 3.84245244e-09 2.00779712e-30] [ 1.09820609e-09 -3.84245244e-09 -1.44217835e-43] [ 4.67749863e-09 -1.07704583e-40 -4.40728902e-09] [-4.67749863e-09 -1.07704583e-40 -4.40728902e-09] [-4.67749863e-09 3.14393747e-31 4.40728902e-09] [ 4.67749863e-09 1.07704583e-40 4.40728902e-09] [ 4.67749863e-09 -1.07704583e-40 -4.40728902e-09] [-4.67749863e-09 -1.07704583e-40 -4.40728902e-09] [-4.67749863e-09 2.48409874e-31 4.40728902e-09] [ 4.67749863e-09 1.07704583e-40 4.40728902e-09] [ 2.62317008e-09 2.65682208e-09 3.96821992e-09] [-2.62317008e-09 -2.65682208e-09 3.96821992e-09] [-2.62317008e-09 2.65682208e-09 -3.96821992e-09] [ 2.62317008e-09 -2.65682208e-09 -3.96821992e-09] [ 2.62317008e-09 2.65682208e-09 3.96821992e-09] [-2.62317008e-09 -2.65682208e-09 3.96821992e-09] [-2.62317008e-09 2.65682208e-09 -3.96821992e-09] [ 2.62317008e-09 -2.65682208e-09 -3.96821992e-09] [-2.62317008e-09 -2.65682208e-09 -3.96821992e-09] [ 2.62317008e-09 2.65682208e-09 -3.96821992e-09] [ 2.62317008e-09 -2.65682208e-09 3.96821992e-09] [-2.62317008e-09 2.65682208e-09 3.96821992e-09] [-2.62317008e-09 -2.65682208e-09 -3.96821992e-09] [ 2.62317008e-09 2.65682208e-09 -3.96821992e-09] [ 2.62317008e-09 -2.65682208e-09 3.96821992e-09] [-2.62317008e-09 2.65682208e-09 3.96821992e-09] [-1.58372748e-09 -3.29048938e-09 -5.25581610e-10] [ 1.58372748e-09 3.29048938e-09 -5.25581610e-10] [ 1.58372748e-09 -3.29048938e-09 5.25581610e-10] [-1.58372748e-09 3.29048938e-09 5.25581610e-10] [-1.58372748e-09 -3.29048938e-09 -5.25581610e-10] [ 1.58372748e-09 3.29048938e-09 -5.25581610e-10] [ 1.58372748e-09 -3.29048938e-09 5.25581610e-10] [-1.58372748e-09 3.29048938e-09 5.25581610e-10] [ 1.58372748e-09 3.29048938e-09 5.25581610e-10] [-1.58372748e-09 -3.29048938e-09 5.25581610e-10] [-1.58372748e-09 3.29048938e-09 -5.25581610e-10] [ 1.58372748e-09 -3.29048938e-09 -5.25581610e-10] [ 1.58372748e-09 3.29048938e-09 5.25581610e-10] [-1.58372748e-09 -3.29048938e-09 5.25581610e-10] [-1.58372748e-09 3.29048938e-09 -5.25581610e-10] [ 1.58372748e-09 -3.29048938e-09 -5.25581610e-10] [-6.55881376e-09 1.59458136e-09 -6.37051773e-09] [ 6.55881376e-09 -1.59458136e-09 -6.37051773e-09] [ 6.55881376e-09 1.59458136e-09 6.37051773e-09] [-6.55881376e-09 -1.59458136e-09 6.37051773e-09] [-6.55881376e-09 1.59458136e-09 -6.37051773e-09] [ 6.55881376e-09 -1.59458136e-09 -6.37051773e-09] [ 6.55881376e-09 1.59458136e-09 6.37051773e-09] [-6.55881376e-09 -1.59458136e-09 6.37051773e-09] [ 6.55881376e-09 -1.59458136e-09 6.37051773e-09] [-6.55881376e-09 1.59458136e-09 6.37051773e-09] [-6.55881376e-09 -1.59458136e-09 -6.37051773e-09] [ 6.55881376e-09 1.59458136e-09 -6.37051773e-09] [ 6.55881376e-09 -1.59458136e-09 6.37051773e-09] [-6.55881376e-09 1.59458136e-09 6.37051773e-09] [-6.55881376e-09 -1.59458136e-09 -6.37051773e-09] [ 6.55881376e-09 1.59458136e-09 -6.37051773e-09] [-3.31459870e-09 9.80569310e-10 -1.50087989e-10] [ 3.31459870e-09 -9.80569310e-10 -1.50087989e-10] [ 3.31459870e-09 9.80569310e-10 1.50087989e-10] [-3.31459870e-09 -9.80569310e-10 1.50087989e-10] [-3.31459870e-09 9.80569310e-10 -1.50087989e-10] [ 3.31459870e-09 -9.80569310e-10 -1.50087989e-10] [ 3.31459870e-09 9.80569310e-10 1.50087989e-10] [-3.31459870e-09 -9.80569310e-10 1.50087989e-10] [ 3.31459870e-09 -9.80569310e-10 1.50087989e-10] [-3.31459870e-09 9.80569310e-10 1.50087989e-10] [-3.31459870e-09 -9.80569310e-10 -1.50087989e-10] [ 3.31459870e-09 9.80569310e-10 -1.50087989e-10] [ 3.31459870e-09 -9.80569310e-10 1.50087989e-10] [-3.31459870e-09 9.80569310e-10 1.50087989e-10] [-3.31459870e-09 -9.80569310e-10 -1.50087989e-10] [ 3.31459870e-09 9.80569310e-10 -1.50087989e-10] [ 3.32782050e-10 -2.29530059e-10 3.85478629e-09] [-3.32782050e-10 2.29530059e-10 3.85478629e-09] [-3.32782050e-10 -2.29530059e-10 -3.85478629e-09] [ 3.32782050e-10 2.29530059e-10 -3.85478629e-09] [ 3.32782050e-10 -2.29530059e-10 3.85478629e-09] [-3.32782050e-10 2.29530059e-10 3.85478629e-09] [-3.32782050e-10 -2.29530059e-10 -3.85478629e-09] [ 3.32782050e-10 2.29530059e-10 -3.85478629e-09] [-3.32782050e-10 2.29530059e-10 -3.85478629e-09] [ 3.32782050e-10 -2.29530059e-10 -3.85478629e-09] [ 3.32782050e-10 2.29530059e-10 3.85478629e-09] [-3.32782050e-10 -2.29530059e-10 3.85478629e-09] [-3.32782050e-10 2.29530059e-10 -3.85478629e-09] [ 3.32782050e-10 -2.29530059e-10 -3.85478629e-09] [ 3.32782050e-10 2.29530059e-10 3.85478629e-09] [-3.32782050e-10 -2.29530059e-10 3.85478629e-09] [-6.65692683e-09 -4.60437924e-10 -7.92635185e-10] [ 6.65692683e-09 4.60437924e-10 -7.92635185e-10] [ 6.65692683e-09 -4.60437924e-10 7.92635185e-10] [-6.65692683e-09 4.60437924e-10 7.92635185e-10] [-6.65692683e-09 -4.60437924e-10 -7.92635185e-10] [ 6.65692683e-09 4.60437924e-10 -7.92635185e-10] [ 6.65692683e-09 -4.60437924e-10 7.92635185e-10] [-6.65692683e-09 4.60437924e-10 7.92635185e-10] [ 6.65692683e-09 4.60437924e-10 7.92635185e-10] [-6.65692683e-09 -4.60437924e-10 7.92635185e-10] [-6.65692683e-09 4.60437924e-10 -7.92635185e-10] [ 6.65692683e-09 -4.60437924e-10 -7.92635185e-10] [ 6.65692683e-09 4.60437924e-10 7.92635185e-10] [-6.65692683e-09 -4.60437924e-10 7.92635185e-10] [-6.65692683e-09 4.60437924e-10 -7.92635185e-10] [ 6.65692683e-09 -4.60437924e-10 -7.92635185e-10]] stress = [-2.09640089e-10 -7.04302996e-11 -1.14153242e-10 9.61197565e-34 0.00000000e+00 0.00000000e+00] energy per atom = -5.218843723879287 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0